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{
"id": "jvasp-46396",
"created_at": "2022-09-04T14:38:09.530023Z",
"updated_at": "2022-09-04T14:38:09.530039Z",
"structure_string": "Na4 Mn4 O6\n1.0\n0.000000 5.691439 0.056448\n6.299065 0.000000 0.000000\n0.000000 -2.691217 -5.527442\nNa Mn O\n4 4 6\ndirect\n0.064780 0.362670 0.758451 Na\n0.564780 0.137330 0.758451 Na\n0.435219 0.862670 0.241549 Na\n0.935219 0.637331 0.241548 Na\n0.480320 0.621182 0.697986 Mn\n0.019679 0.121182 0.302013 Mn\n0.980320 0.878819 0.697986 Mn\n0.519679 0.378818 0.302013 Mn\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.241668 0.879108 0.552817 O\n0.258331 0.379108 0.447182 O\n0.741668 0.620893 0.552817 O\n0.758331 0.120893 0.447182 O\n",
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{
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"structure_string": "In2 Co3 S2\n1.0\n4.651959 -0.011416 2.899941\n1.603827 4.366760 2.899941\n-0.016397 -0.011416 5.481799\nIn Co S\n2 3 2\ndirect\n0.500000 0.499999 0.500000 In\n0.000000 0.000000 0.000000 In\n-0.000000 -0.000000 0.500000 Co\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.722108 0.722106 0.722108 S\n0.277893 0.277892 0.277893 S\n",
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{
"id": "jvasp-12474",
"created_at": "2022-09-04T14:38:33.289106Z",
"updated_at": "2022-09-04T14:38:33.289122Z",
"structure_string": "Hg6 Cl4 O4\n1.0\n0.000000 6.376379 -0.002578\n7.039711 0.000000 0.000000\n0.000000 -2.752960 -6.337338\nHg Cl O\n6 4 4\ndirect\n0.417201 0.865823 0.757809 Hg\n0.582799 0.365823 0.742192 Hg\n0.582799 0.134177 0.242192 Hg\n0.417201 0.634177 0.257809 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.788076 0.627250 0.049993 Cl\n0.211925 0.127250 0.450007 Cl\n0.788076 0.872750 0.549993 Cl\n0.211925 0.372750 0.950007 Cl\n0.329455 0.605015 0.561922 O\n0.670545 0.105015 0.938079 O\n0.670545 0.394985 0.438079 O\n0.329455 0.894985 0.061922 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.225375647643054,
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"volume": 284.51953680287903,
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"formula_full": "Hg6 Cl4 O4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
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{
"id": "jvasp-35382",
"created_at": "2022-09-04T14:37:40.709093Z",
"updated_at": "2022-09-04T14:37:40.709118Z",
"structure_string": "Lu2 Cr2 C3\n1.0\n-0.000000 3.286608 0.000000\n0.025867 0.000000 5.438494\n4.983373 -1.643303 -1.505364\nLu Cr C\n2 2 3\ndirect\n0.608725 0.316123 0.217450 Lu\n0.391277 0.683877 0.782551 Lu\n0.845504 0.116714 0.691005 Cr\n0.154498 0.883286 0.308995 Cr\n0.280019 0.238043 0.560035 C\n0.719983 0.761958 0.439965 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"density": 9.120837724563296,
"density_atomic": 0.07847377634340291,
"volume": 89.20177320596693,
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"formula_full": "Lu2 Cr2 C3",
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{
"id": "jvasp-94894",
"created_at": "2022-09-04T14:36:15.206776Z",
"updated_at": "2022-09-04T14:36:15.206794Z",
"structure_string": "Sn2 Rh3 S2\n1.0\n2.867166 1.655358 4.486672\n-2.867166 1.655358 4.486672\n-0.000000 -3.310718 4.486672\nSn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n-0.000000 -0.000000 0.500000 Rh\n-0.000000 0.500000 -0.000000 Rh\n0.500000 -0.000000 -0.000000 Rh\n0.712359 0.712359 0.712358 S\n0.287641 0.287641 0.287641 S\n",
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{
"id": "jvasp-18503",
"created_at": "2022-09-04T14:36:44.686795Z",
"updated_at": "2022-09-04T14:36:44.686805Z",
"structure_string": "U3 Si2 C2\n1.0\n3.596452 -0.000000 -0.668772\n-0.124361 3.594301 -0.668772\n-0.207260 -0.214556 8.890108\nU Si C\n3 2 2\ndirect\n0.826387 0.826386 0.652776 U\n0.173612 0.173612 0.347225 U\n0.000000 0.000000 0.000000 U\n0.584139 0.584138 0.168278 Si\n0.415861 0.415860 0.831723 Si\n0.695382 0.695381 0.390765 C\n0.304618 0.304617 0.609236 C\n",
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"spacegroup": 139
},
{
"id": "jvasp-19105",
"created_at": "2022-09-04T14:37:05.454282Z",
"updated_at": "2022-09-04T14:37:05.454301Z",
"structure_string": "Na8 S8 O12\n1.0\n0.000000 6.389435 -0.028187\n8.096402 0.000000 0.000000\n0.000000 -1.041279 -8.429366\nNa S O\n8 8 12\ndirect\n0.876802 0.194544 0.452385 Na\n0.623197 0.694544 0.547617 Na\n0.296979 0.626054 0.083738 Na\n0.376802 0.305455 0.452384 Na\n0.796979 0.873946 0.083738 Na\n0.703020 0.373946 0.916263 Na\n0.203021 0.126054 0.916263 Na\n0.123197 0.805455 0.547616 Na\n0.700276 0.046727 0.733379 S\n0.528602 0.107393 0.209632 S\n0.471397 0.892606 0.790369 S\n0.971397 0.607393 0.790369 S\n0.299723 0.953272 0.266622 S\n0.200276 0.453272 0.733379 S\n0.799723 0.546727 0.266622 S\n0.028602 0.392607 0.209632 S\n0.163199 0.914255 0.116649 O\n0.663198 0.585744 0.116649 O\n0.820622 0.961802 0.617917 O\n0.320623 0.538198 0.617917 O\n0.179377 0.038198 0.382084 O\n0.389021 0.797224 0.336663 O\n0.679377 0.461802 0.382084 O\n0.110979 0.297224 0.663338 O\n0.610979 0.202776 0.663338 O\n0.836801 0.085744 0.883352 O\n0.336801 0.414256 0.883352 O\n0.889020 0.702776 0.336663 O\n",
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"density_atomic": 0.06417590399250948,
"volume": 436.3008272274298,
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"formula_full": "Na8 S8 O12",
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"formula_anonymous": "A2B2C3",
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{
"id": "jvasp-15189",
"created_at": "2022-09-04T14:35:51.266269Z",
"updated_at": "2022-09-04T14:35:51.266277Z",
"structure_string": "Ho2 Al3 Si2\n1.0\n4.044649 0.000000 0.000000\n-2.022324 4.994999 -0.953945\n0.000000 0.002009 6.624686\nHo Al Si\n2 3 2\ndirect\n0.380687 0.761372 0.678436 Ho\n0.619315 0.238628 0.321566 Ho\n0.694956 0.389909 0.866331 Al\n0.000000 0.000000 0.000000 Al\n0.305046 0.610091 0.133670 Al\n0.905960 0.811918 0.361376 Si\n0.094041 0.188082 0.638626 Si\n",
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"formula_full": "Ho2 Al3 Si2",
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"spacegroup": 12
},
{
"id": "jvasp-12331",
"created_at": "2022-09-04T14:38:15.527761Z",
"updated_at": "2022-09-04T14:38:15.527789Z",
"structure_string": "K4 Pb4 O6\n1.0\n6.888546 -0.000000 -2.435469\n-3.444272 5.965656 -2.435469\n0.000000 -0.000000 7.306406\nK Pb O\n4 4 6\ndirect\n0.446387 0.500000 0.000000 K\n0.053613 0.053613 0.053613 K\n0.000000 0.446387 0.500000 K\n0.500000 0.000000 0.446387 K\n0.500000 0.000000 0.978738 Pb\n0.000001 0.978739 0.500001 Pb\n0.521263 0.521262 0.521263 Pb\n0.978739 0.500000 0.000000 Pb\n0.750001 0.956319 0.206319 O\n0.250001 0.543682 0.293682 O\n0.956320 0.206319 0.750000 O\n0.206319 0.750001 0.956320 O\n0.293682 0.250000 0.543682 O\n0.543682 0.293681 0.250000 O\n",
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"density": 5.979452028633804,
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"volume": 300.25453178722694,
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"formula_full": "K4 Pb4 O6",
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{
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"created_at": "2022-09-04T14:36:21.841817Z",
"updated_at": "2022-09-04T14:36:21.841836Z",
"structure_string": "Te4 Pd6 Pb4\n1.0\n6.038574 -0.000000 0.000000\n-0.000000 6.530267 0.000000\n0.000000 0.000000 8.705158\nTe Pd Pb\n4 6 4\ndirect\n0.250000 0.672431 0.540631 Te\n0.750000 0.327570 0.040631 Te\n0.250000 0.672431 0.959369 Te\n0.750000 0.327570 0.459369 Te\n0.000000 0.000000 0.500000 Pd\n0.750000 0.203547 0.750000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.250000 0.796453 0.250000 Pd\n0.250000 0.250651 0.250000 Pb\n0.750000 0.749350 0.750000 Pb\n0.250000 0.201130 0.750000 Pb\n0.750000 0.798870 0.250000 Pb\n",
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{
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"created_at": "2022-09-04T14:36:15.083782Z",
"updated_at": "2022-09-04T14:36:15.083810Z",
"structure_string": "Ce6 Al4 I4\n1.0\n4.140610 0.000062 0.806313\n1.490585 9.289071 3.378778\n0.027669 0.065459 10.895128\nCe Al I\n6 4 4\ndirect\n0.191383 0.040342 0.573240 Ce\n0.464988 0.373576 0.692773 Ce\n0.246360 0.316643 0.187003 Ce\n0.747912 0.684624 0.815884 Ce\n0.529843 0.626972 0.309708 Ce\n0.803322 0.961339 0.428389 Ce\n0.924229 0.614992 0.532892 Al\n0.070974 0.387040 0.467362 Al\n0.657775 0.280960 0.399873 Al\n0.337425 0.720308 0.601167 Al\n0.861658 0.330998 0.942038 I\n0.581137 0.020719 0.813345 I\n0.132478 0.669525 0.061861 I\n0.413520 0.980310 0.189030 I\n",
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{
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"structure_string": "Bi2 Sb2 Te3\n1.0\n4.420726 0.021311 13.577788\n2.172392 3.850193 13.577788\n0.036293 0.021311 14.279280\nBi Sb Te\n2 2 3\ndirect\n0.853592 0.853590 0.853593 Bi\n0.146408 0.146408 0.146409 Bi\n0.712737 0.712735 0.712737 Sb\n0.287264 0.287263 0.287264 Sb\n0.580585 0.580583 0.580585 Te\n0.419416 0.419415 0.419416 Te\n0.000000 0.000000 0.000000 Te\n",
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],
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"formula_full": "Bi2 Sb2 Te3",
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"formula_anonymous": "A2B2C3",
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]
}